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O=S(=O)(NCc1ccccn1)c1ccc(Br)c2ccccc12
O=S(=O)(NCc1ccccn1)c1ccc(Br)c2ccccc12
Optimized 10
O=S(=O)(Nc1ccccn1)c1ccc(Br)c2ccccc12
C15H11BrN2O2S
MolWeight363.24
TPSA59.06
logP3.8
QED0.77
SAscore2.0
Similarity0.76
O=S(=O)(NCc1ccccn1)c1ccc(Br)c2cccnc12
C15H12BrN3O2S
MolWeight378.25
TPSA71.95
logP2.87
QED0.76
SAscore2.23
Similarity0.73
O=S(=O)(NCc1ccccn1)c1ccc(Br)c2c1CCC2
C15H15BrN2O2S
MolWeight367.27
TPSA59.06
logP2.81
QED0.9
SAscore2.35
Similarity0.58
O=S(=O)(NCc1cccc2ccccc12)c1ccccc1Br
C17H14BrNO2S
MolWeight376.28
TPSA46.17
logP4.08
QED0.75
SAscore1.84
Similarity0.56
O=S(=O)(NCc1ccccn1)C1=CC=Cc2ccccc2C1Br
C17H15BrN2O2S
MolWeight391.29
TPSA59.06
logP3.55
QED0.81
SAscore3.29
Similarity0.55
O=S(=O)(NCc1cccnc1)c1ncc(Br)c2ccccc12
C15H12BrN3O2S
MolWeight378.25
TPSA71.95
logP2.87
QED0.76
SAscore2.35
Similarity0.54
C[C@H](NCc1ccccn1)S(=O)(=O)Cc1ccccc1Br
C15H17BrN2O2S
MolWeight369.28
TPSA59.06
logP2.9
QED0.85
SAscore2.93
Similarity0.51
CCc1cc(F)ccc1S(=O)(=O)NCc1ccccc1-c1ccccn1
C20H19FN2O2S
MolWeight370.45
TPSA59.06
logP3.93
QED0.71
SAscore2.15
Similarity0.51
O=C(NCc1ccccn1)c1ccccc1S(=O)(=O)c1cccs1
C17H14N2O3S2
MolWeight358.44
TPSA76.13
logP2.91
QED0.76
SAscore2.15
Similarity0.48
O=S(=O)(NCc1ccc(Br)cc1)c1ncnc2ccccc12
C15H12BrN3O2S
MolWeight378.25
TPSA71.95
logP2.87
QED0.71
SAscore2.15
Similarity0.47
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)377.26
???
Molecular Refractivity (MR)89.91
???
Volume275
???
Density1.372
???
pKa4.683
???
Check Acidbase
???
nHA3
???
nHD1
???
nRot4
???
nRing3
???
MaxRing10
???
nHet6
???
fChar0
???
nRig19
???
Flexibility0.211
???
Stereo Centers0
???
TPSA59.06
???
logS-4.323
???
logP3.476
???
Medicinal Chemistry
QED0.758
???
SAscore2.036
???
SCscore2.877
???
Fsp30.062
???
NPscore-1.87
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.911
???
MDCK Permeability3.9e-06
???
Pgp-inhibitor--
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB94.764%
???
VD1.158
???
BBB Penetration-
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate+
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate+
???
CYP3A4 inhibitor++
???
CYP3A4 substrate+
???
Excretion
CL0.601
???
T1/20.027
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization---
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors1.457
???
IGC501.674
???
LC50FM5.063
???
LC50DM6.929
???
Tox21 Pathway
NR-AR---
???
NR-AR-LBD---
???
NR-AhR--
???
NR-Aromatase---
???
NR-ER---
???
NR-ER-LBD---
???
NR-PPAR-gamma---
???
SR-ARE---
???
SR-ATAD5---
???
SR-HSE---
???
SR-MMP--
???
SR-p53---
???
Toxicophore Rules
Acute Toxicity Rule0 alert(s)
???
Genotoxic Carcinogenicity Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule2 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???